2,6-dimethyl-1H-indole

• ChemBase ID: 289312
• Molecular Formular: C10H11N
• Molecular Mass: 145.20104
• Monoisotopic Mass: 145.08914936
• SMILES: Cc1cc2c(cc1)cc(C)[nH]2
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(c2)C
• InChI: InChI=1S/C10H11N/c1-7-3-4-9-6-8(2)11-10(9)5-7/h3-6,11H,1-2H3
• InChIKey: IVEOPBYBMLADDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethyl-1H-indole
• IUPAC Traditional name: 2,6-dimethyl-1H-indole
• Synonyms: 2,6-Dimethyl-1H-indole

Database IDs

• CAS Number: 5649-36-5
• MDL Number: MFCD04117975
• PubChem SID: 180674843
• PubChem CID: 138551

CALCULATED PROPERTIES

• Acid pKa: 16.815166
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.7849905
• LogD (pH = 7.4): 2.7849905
• Log P: 2.7849905
• Molar Refractivity: 47.3354 cm^3
• Polarizability: 19.182787 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%